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MMsINC code: MMs01260292

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1cc2c(OC(=O)C=C2CN2CC[NH+](CC2)Cc2ccccc2)cc1C

InChI:

InChI=1/C22H23ClN2O2/c1-16-11-21-19(13-20(16)23)18(12-22(26)27-21)15-25-9-7-24(8-10-25)14-17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.066 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -5.36348	SlogP: 2.61792	Reactive groups: 0

Topological Properties
Globularity: 0.115862	Sterimol/B1: 2.37033	Sterimol/B2: 4.35397	Sterimol/B3: 5.16241
Sterimol/B4: 8.34336	Sterimol/L: 15.6051

Surface and Volume Properties
Accessible surface: 650.92	Positive charged surface: 400.508	Negative charged surface: 250.412	Volume: 373.875
Hydrophobic surface: 556.795	Hydrophilic surface: 94.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01260291
ENAMINE-ZINC02628096